GENERAL INFO

Title: 000027423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.59690063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0386 1.8183 1.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7712 -120.0770 -131.0318 -0.0286 -0.0058 -14.7757

JOB |

Energies

Energy Value Units
SCF Done: -1033.59687657 Eh
Zero-point correction 0.323645 Eh
Thermal correction to Energy 0.347781 Eh
Thermal correction to Enthalpy 0.348725 Eh
Thermal correction to Gibbs Free Energy 0.264358 Eh
Sum of electronic and zero-point Energies -1033.273232 Eh
Sum of electronic and thermal Energies -1033.249096 Eh
Sum of electronic and thermal Enthalpies -1033.248152 Eh
Sum of electronic and thermal Free Energies -1033.332519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.1008 -1.8160 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7723 -119.0897 -132.0950 0.0146 -0.0009 14.3000

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